N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase ID: 550055
• Molecular Formular: C19H17N5OS
• Molecular Mass: 363.43618
• Monoisotopic Mass: 363.11538119
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCc1c(nccc1)N
• Canonical SMILES: Nc1ncccc1CNC(=O)c1csc2n1cc(n2)c1ccccc1C
• InChI: InChI=1S/C19H17N5OS/c1-12-5-2-3-7-14(12)15-10-24-16(11-26-19(24)23-15)18(25)22-9-13-6-4-8-21-17(13)20/h2-8,10-11H,9H2,1H3,(H2,20,21)(H,22,25)
• InChIKey: MIZDWOBHLXAGHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC Traditional name: N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• Synonyms: N-[(2-aminopyridin-3-yl)methyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6447603
• LogD (pH = 7.4): 2.5496104
• Log P: 2.6063976
• Molar Refractivity: 114.64 cm^3
• Polarizability: 39.1994 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.68
• LOG S: -4.99
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 4